6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

C31H38F3N5O6 — CID 58910036

About 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide

6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (PubChem CID 58910036) has the molecular formula C31H38F3N5O6 and a molecular weight of 633.67 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• PubChem CID: 58910036
• Molecular Formula: C31H38F3N5O6
• Molecular Weight: 633.67 g/mol
• Exact Mass: 633.28
• IUPAC Name: 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide
• SMILES: CCOc1cc2c(nc1C(=O)NC)/C(=N/C(=O)C(F)(F)F)N(CC(=O)c1cc(N3CCC(O)CC3)c(OC)c(C(C)(C)C)c1)C2
• InChI: InChI=1S/C31H38F3N5O6/c1-7-45-23-14-18-15-39(27(37-29(43)31(32,33)34)24(18)36-25(23)28(42)35-5)16-22(41)17-12-20(30(2,3)4)26(44-6)21(13-17)38-10-8-19(40)9-11-38/h12-14,19,40H,7-11,15-16H2,1-6H3,(H,35,42)/b37-27-
• InChIKey: UNRPLBLGTNVXQE-QOSQFQCFSA-N
• XLogP: 3.64
• TPSA: 133.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.67
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The IUPAC name of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide (CID 58910036) is 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide.

What is the SMILES notation for 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The canonical SMILES for 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is CCOc1cc2c(nc1C(=O)NC)/C(=N/C(=O)C(F)(F)F)N(CC(=O)c1cc(N3CCC(O)CC3)c(OC)c(C(C)(C)C)c1)C2.

What is the InChIKey of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

The InChIKey is UNRPLBLGTNVXQE-QOSQFQCFSA-N. The full InChI is InChI=1S/C31H38F3N5O6/c1-7-45-23-14-18-15-39(27(37-29(43)31(32,33)34)24(18)36-25(23)28(42)35-5)16-22(41)17-12-20(30(2,3)4)26(44-6)21(13-17)38-10-8-19(40)9-11-38/h12-14,19,40H,7-11,15-16H2,1-6H3,(H,35,42)/b37-27-.

What are the key properties of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide?

6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide has a molecular weight of 633.67 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-N-methyl-7-(2,2,2-trifluoroacetyl)imino-5H-pyrrolo[3,4-b]pyridine-2-carboxamide is sourced from PubChem (CID 58910036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).